this is for holding javascript data
David Koes edited QSAR_tools_provides_Python_scripts__.tex
about 8 years ago
Commit id: a9c8b0eb4c874d2096d55882fe6113eff7d90240
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QSAR-tools
provides is a set of Python scripts
for assisting in modeling that use RDKit to model quantitative structure activity relationships from 2D chemical data. It inputs SMILES file of a training set and computes a set of smarts descriptors unique to that set. By using a fingerprint file, it trains a linear model to predict a numerical quantity of interest and is capable of mapping the model onto the compound to produce an image.